OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of ALOETINIC-ACID


Physiochemical Properties
Molecular Weight 161.157 nRot 5
Heavy Atom Molecular Weight 150.069 nRig 2
Exact Molecular Weight 161.069 nRing 0
Solubility: LogS -1.215 nHRing 0
Solubility: LogP -3.597 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 21.6627
nHD 3 BPOL 12.2013
Medicinal Chemistry Properties
QED 0.511
Synth 2.376
Natural Product Likeliness 1.316
NR-PPAR-gamma 0.101
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.05
HIA 0.09
CACO-2 -6.025
Distribution
MDCK 0.00566659
BBB 0.483
PPB 0.123488
VDSS 0.326
Metabolism
FU 0.78908
CYP1A2-inh 0.005
CYP1A2-sub 0.023
CYP2c19-inh 0.036
CYP2c19-sub 0.042
CYP2c9-inh 0.017
CYP2c9-sub 0.479
CYP2d6-inh 0.039
CYP2d6-sub 0.146
CYP3a4-inh 0.015
CYP3a4-sub 0.005
Excretion
CL 8.53
T12 0.695
Toxicity
hERG 0.011
Ames 0.025
ROA 0.021
SkinSen 0.134
Carcinogencity 0.059
EI 0.111
Respiratory 0.081
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.928386
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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